3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

C17H28N2O4 — CID 4977840

IUPAC3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(CC(O)CN3CCOCC3)C1=O)C2(C)C
InChIInChI=1S/C17H28N2O4/c1-16(2)13-4-5-17(16,3)15(22)19(14(13)21)11-12(20)10-18-6-8-23-9-7-18/h12-13,20H,4-11H2,1-3H3
InChIKeyZUVQPSTUHKYASO-UHFFFAOYSA-N
MW324.42 g/mol
LogP0.49
Rot. Bonds4

About 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 4977840) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID4977840
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(CC(O)CN3CCOCC3)C1=O)C2(C)C
InChIInChI=1S/C17H28N2O4/c1-16(2)13-4-5-17(16,3)15(22)19(14(13)21)11-12(20)10-18-6-8-23-9-7-18/h12-13,20H,4-11H2,1-3H3
InChIKeyZUVQPSTUHKYASO-UHFFFAOYSA-N
XLogP0.49
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 4977840) is 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is CC12CCC(C(=O)N(CC(O)CN3CCOCC3)C1=O)C2(C)C.
What is the InChIKey of 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is ZUVQPSTUHKYASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-16(2)13-4-5-17(16,3)15(22)19(14(13)21)11-12(20)10-18-6-8-23-9-7-18/h12-13,20H,4-11H2,1-3H3.
What are the key properties of 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 324.42 g/mol, XLogP of 0.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-3-morpholin-4-ylpropyl)-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 4977840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).